(5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one

C15H23NO4 — CID 10779204

IUPAC(5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one
SMILESCC[C@@]1(C(=O)N2CCC[C@H]2COC)C=COC(=O)CC1
InChIInChI=1S/C15H23NO4/c1-3-15(7-6-13(17)20-10-8-15)14(18)16-9-4-5-12(16)11-19-2/h8,10,12H,3-7,9,11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWBAAWDJXOKIOPH-WFASDCNBSA-N
MW281.35 g/mol
LogP1.87
Rot. Bonds4

About (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one

(5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one (PubChem CID 10779204) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one
PubChem CID10779204
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one
SMILESCC[C@@]1(C(=O)N2CCC[C@H]2COC)C=COC(=O)CC1
InChIInChI=1S/C15H23NO4/c1-3-15(7-6-13(17)20-10-8-15)14(18)16-9-4-5-12(16)11-19-2/h8,10,12H,3-7,9,11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWBAAWDJXOKIOPH-WFASDCNBSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one?
The IUPAC name of (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one (CID 10779204) is (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one.
What is the SMILES notation for (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one?
The canonical SMILES for (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one is CC[C@@]1(C(=O)N2CCC[C@H]2COC)C=COC(=O)CC1.
What is the InChIKey of (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one?
The InChIKey is WBAAWDJXOKIOPH-WFASDCNBSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-15(7-6-13(17)20-10-8-15)14(18)16-9-4-5-12(16)11-19-2/h8,10,12H,3-7,9,11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one?
(5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one has a molecular weight of 281.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-5-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydrooxepin-2-one is sourced from PubChem (CID 10779204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).